Cryptosporiopsinol

Details

• Internal ID: d48e33af-f370-4723-83c5-c81364ac782a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: methyl 3,5-dichloro-1,4-dihydroxy-2-[(E)-prop-1-enyl]cyclopent-2-ene-1-carboxylate
• SMILES (Canonical): CC=CC1=C(C(C(C1(C(=O)OC)O)Cl)O)Cl
• SMILES (Isomeric): C/C=C/C1=C(C(C(C1(C(=O)OC)O)Cl)O)Cl
• InChI: InChI=1S/C10H12Cl2O4/c1-3-4-5-6(11)7(13)8(12)10(5,15)9(14)16-2/h3-4,7-8,13,15H,1-2H3/b4-3+
• InChI Key: NOCLOSXSSSZXNK-ONEGZZNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂Cl₂O₄
• Molecular Weight: 267.10 g/mol
• Exact Mass: 266.0112642 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.94
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• BS-1230

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9385	93.85%
Caco-2	+	0.5483	54.83%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7719	77.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8883	88.83%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9088	90.88%
BSEP inhibitior	-	0.6463	64.63%
P-glycoprotein inhibitior	-	0.9178	91.78%
P-glycoprotein substrate	-	0.8281	82.81%
CYP3A4 substrate	+	0.5763	57.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8564	85.64%
CYP3A4 inhibition	-	0.9624	96.24%
CYP2C9 inhibition	-	0.8062	80.62%
CYP2C19 inhibition	-	0.7603	76.03%
CYP2D6 inhibition	-	0.8929	89.29%
CYP1A2 inhibition	-	0.8779	87.79%
CYP2C8 inhibition	-	0.6984	69.84%
CYP inhibitory promiscuity	-	0.8187	81.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7390	73.90%
Carcinogenicity (trinary)	Danger	0.5590	55.90%
Eye corrosion	-	0.9691	96.91%
Eye irritation	-	0.7028	70.28%
Skin irritation	-	0.5852	58.52%
Skin corrosion	-	0.8940	89.40%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6836	68.36%
Micronuclear	-	0.5941	59.41%
Hepatotoxicity	+	0.5574	55.74%
skin sensitisation	-	0.6144	61.44%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.6205	62.05%
Acute Oral Toxicity (c)	III	0.5925	59.25%
Estrogen receptor binding	-	0.4754	47.54%
Androgen receptor binding	-	0.5928	59.28%
Thyroid receptor binding	-	0.5278	52.78%
Glucocorticoid receptor binding	-	0.5369	53.69%
Aromatase binding	-	0.8478	84.78%
PPAR gamma	+	0.6706	67.06%
Honey bee toxicity	-	0.6355	63.55%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9103	91.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.76%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.19%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.13%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.27%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.57%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.25%	96.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.92%	85.31%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.78%	97.53%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.47%	94.97%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 155978925
• LOTUS: LTS0258303
• wikiData: Q105182478